pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone

C20H20N4O2 — CID 125019888

IUPACpyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ncccn1)N1CCOC[C@@H](Cc2ccc3ncccc3c2)C1
InChIInChI=1S/C20H20N4O2/c25-20(19-22-7-2-8-23-19)24-9-10-26-14-16(13-24)11-15-4-5-18-17(12-15)3-1-6-21-18/h1-8,12,16H,9-11,13-14H2/t16-/m0/s1
InChIKeyXZDFJEQJKVAUNB-INIZCTEOSA-N
MW348.41 g/mol
LogP2.36
Rot. Bonds3

About pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone

pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 125019888) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Namepyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID125019888
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namepyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ncccn1)N1CCOC[C@@H](Cc2ccc3ncccc3c2)C1
InChIInChI=1S/C20H20N4O2/c25-20(19-22-7-2-8-23-19)24-9-10-26-14-16(13-24)11-15-4-5-18-17(12-15)3-1-6-21-18/h1-8,12,16H,9-11,13-14H2/t16-/m0/s1
InChIKeyXZDFJEQJKVAUNB-INIZCTEOSA-N
XLogP2.36
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

pyridazin-4-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124963997
(5-methyl-1,3-oxazol-4-yl)-[6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110132081
(6-methyl-2-pyridinyl)-[6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110131996
(2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124950849
(5-methylpyrazin-2-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969677
[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989355
pyridin-3-yl-[3-(quinolin-6-ylmethyl)pyrrolidin-1-yl]methanone
CID 110258714
[(3R)-oxan-3-yl]-[4-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124983487
(5-methyl-1,3-oxazol-4-yl)-[(3R)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124967795
(3-pyrimidin-2-yloxyphenyl)-[(6R)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125026126
pyrimidin-2-yl-[3-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 110111665
pyrimidin-5-yl-[(3R)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 125015441

Frequently Asked Questions

What is the IUPAC name of pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 125019888) is pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ncccn1)N1CCOC[C@@H](Cc2ccc3ncccc3c2)C1.
What is the InChIKey of pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is XZDFJEQJKVAUNB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-20(19-22-7-2-8-23-19)24-9-10-26-14-16(13-24)11-15-4-5-18-17(12-15)3-1-6-21-18/h1-8,12,16H,9-11,13-14H2/t16-/m0/s1.
What are the key properties of pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 348.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 125019888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).